#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:12:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179317 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/14/4321470.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4321470
loop_
_publ_author_name
'Stephen Fox'
'Robert T. Stibrany'
'Joseph A. Potenza'
'Spencer Knapp'
'Harvey J. Schugar'
_publ_section_title
;
 Copper(II) and Nickel(II) Complexes of Binucleating Macrocyclic
 Bis(disulfide)tetramine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4950
_journal_page_last               4961
_journal_paper_doi               10.1021/ic000380p
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C32 H62 Cu2 I4 N6 S4'
_chemical_formula_weight         1293.80
_chemical_name_systematic
;
[Cu₂(rac-9)I₂(CH₃CN)₂]²⁺2I⁻
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.81(3)
_cell_angle_beta                 98.72(3)
_cell_angle_gamma                104.59(3)
_cell_formula_units_Z            1
_cell_length_a                   10.085(2)
_cell_length_b                   12.325(2)
_cell_length_c                   10.091(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1141.8(5)
_computing_cell_refinement       'Enraf-Nonius SDP (1983)'
_computing_data_collection       'Enraf-Nonius SDP (1983)'
_computing_data_reduction        'CAD-4/PC (Kretschmar, 1994)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97-2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97-2 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'scintillation counter'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'theta-two theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3444
_diffrn_reflns_theta_full        22.97
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        +/-0.2%
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   'emprical, psi scan'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      1.85(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Tabloid
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.141
_refine_diff_density_min         -2.566
_refine_diff_density_rms         0.294
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         3384
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.542
_refine_ls_shift/su_mean         0.090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1712P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                2974
_reflns_number_total             3384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000380p_2.cif
_cod_data_source_block           Meso-8
_cod_original_cell_volume        1141.7(4)
_cod_database_code               4321470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.04692(3) 0.16084(2) 0.54823(3) 0.07237(12) Uani 1 1 d . . .
I3 I -0.45806(4) -0.24077(3) 0.70042(4) 0.08562(15) Uani 1 1 d . . .
Cu1 Cu 0.22902(5) 0.10060(4) 0.72994(5) 0.04256(15) Uani 1 1 d . . .
S3 S 0.59249(9) 0.29014(9) 0.82101(12) 0.0470(3) Uani 1 1 d D . .
S1 S 0.42122(10) 0.22589(8) 0.65426(10) 0.0427(3) Uani 1 1 d D . .
N3 N 0.3727(3) 0.0788(3) 0.8780(3) 0.0402(10) Uani 1 1 d . . .
N1 N 0.2489(3) -0.0327(2) 0.5769(4) 0.0719(15) Uani 1 1 d D . .
H1 H 0.2084 -0.0123 0.5039 0.108 Uiso 1 1 calc . . .
N2 N 0.0687(3) -0.0297(2) 0.7513(3) 0.0577(13) Uani 1 1 d D . .
H2 H 0.1237 -0.0295 0.8317 0.087 Uiso 1 1 calc . . .
C11 C 0.5441(7) 0.1301(9) 0.4259(9) 0.181(4) Uani 1 1 d D . .
H11A H 0.5714 0.2136 0.4413 0.272 Uiso 1 1 calc . . .
H11B H 0.4926 0.0899 0.3303 0.272 Uiso 1 1 calc . . .
H11C H 0.6267 0.1059 0.4435 0.272 Uiso 1 1 calc . . .
C1 C 0.4518(4) 0.0998(3) 0.5253(3) 0.0502(13) Uani 1 1 d D . .
C2 C 0.3846(4) -0.0159(3) 0.5427(5) 0.0714(18) Uani 1 1 d D . .
H2A H 0.3749 -0.0768 0.4559 0.107 Uiso 1 1 calc . . .
H2B H 0.4480 -0.0277 0.6163 0.107 Uiso 1 1 calc . . .
C3 C 0.1345(4) -0.1400(3) 0.5534(5) 0.0714(18) Uani 1 1 d D . .
H3 H 0.0578 -0.1280 0.4921 0.107 Uiso 1 1 calc . . .
C4 C 0.1474(5) -0.2548(3) 0.4622(5) 0.0800(18) Uani 1 1 d D . .
H4A H 0.2214 -0.2759 0.5135 0.120 Uiso 1 1 calc . . .
H4B H 0.1746 -0.2427 0.3777 0.120 Uiso 1 1 calc . . .
C5 C 0.0104(4) -0.3568(4) 0.4201(7) 0.117(3) Uani 1 1 d D . .
H5A H -0.0452 -0.3559 0.3333 0.176 Uiso 1 1 calc . . .
H5B H 0.0341 -0.4299 0.3998 0.176 Uiso 1 1 calc . . .
C6 C -0.0797(6) -0.3581(4) 0.5241(5) 0.127(3) Uani 1 1 d D . .
H6A H -0.1771 -0.3837 0.4724 0.191 Uiso 1 1 calc . . .
H6B H -0.0677 -0.4175 0.5680 0.191 Uiso 1 1 calc . . .
C7 C -0.0566(4) -0.2472(3) 0.6379(4) 0.0546(15) Uani 1 1 d D . .
H7A H -0.0673 -0.2688 0.7226 0.082 Uiso 1 1 calc . . .
H7B H -0.1337 -0.2169 0.6136 0.082 Uiso 1 1 calc . . .
C8 C 0.0768(4) -0.1456(2) 0.6781(4) 0.0625(17) Uani 1 1 d D . .
H8 H 0.1457 -0.1632 0.7423 0.094 Uiso 1 1 calc . . .
C9 C -0.0349(4) -0.0009(4) 0.8283(4) 0.0747(18) Uani 1 1 d D . .
H9A H -0.0824 -0.0699 0.8517 0.112 Uiso 1 1 calc . . .
H9B H -0.1049 0.0159 0.7662 0.112 Uiso 1 1 calc . . .
C10 C 0.0216(4) 0.1018(3) 0.9621(4) 0.0667(16) Uani 1 1 d D . .
C12 C 0.5732(4) 0.0585(4) 0.6015(6) 0.0662(18) Uani 1 1 d D . .
H12A H 0.6626 0.1172 0.6201 0.099 Uiso 1 1 calc . . .
H12B H 0.5757 -0.0149 0.5413 0.099 Uiso 1 1 calc . . .
H12C H 0.5540 0.0484 0.6887 0.099 Uiso 1 1 calc . . .
C13 C -0.0952(5) 0.1427(6) 1.0207(8) 0.101(2) Uani 1 1 d D . .
H13A H -0.0540 0.2079 1.1054 0.152 Uiso 1 1 calc . . .
H13B H -0.1568 0.0790 1.0413 0.152 Uiso 1 1 calc . . .
H13C H -0.1479 0.1667 0.9521 0.152 Uiso 1 1 calc . . .
C14 C 0.0985(6) 0.0632(5) 1.0826(6) 0.082(2) Uani 1 1 d D . .
H14A H 0.1344 0.1288 1.1673 0.122 Uiso 1 1 calc . . .
H14B H 0.1749 0.0375 1.0539 0.122 Uiso 1 1 calc . . .
H14C H 0.0327 -0.0002 1.0996 0.122 Uiso 1 1 calc . . .
C15 C 0.4487(5) 0.0506(4) 0.9478(4) 0.0492(13) Uani 1 1 d . . .
C16 C 0.5441(6) 0.0180(4) 1.0550(6) 0.0779(18) Uani 1 1 d . . .
H16A H 0.6005 0.0881 1.1291 0.117 Uiso 1 1 calc . . .
H16B H 0.6044 -0.0197 1.0088 0.117 Uiso 1 1 calc . . .
H16C H 0.4871 -0.0347 1.0942 0.117 Uiso 1 1 calc . . .
Cu2 Cu 0.51248(5) 0.41771(4) 1.01345(5) 0.04530(16) Uani 1 1 d . . .
I4 I 0.19894(4) -0.24074(3) 1.04449(4) 0.08358(14) Uani 1 1 d . . .
I2 I 0.69560(3) 0.35808(2) 1.19612(3) 0.07355(13) Uani 1 1 d . . .
S4 S 0.32036(11) 0.29222(10) 1.09631(11) 0.0482(3) Uani 1 1 d D . .
S2 S 0.15058(10) 0.22564(9) 0.92347(10) 0.0429(3) Uani 1 1 d D . .
N6 N 0.3632(4) 0.4454(3) 0.8698(5) 0.0611(13) Uani 1 1 d . . .
N4 N 0.6627(3) 0.5512(3) 0.9888(3) 0.0670(15) Uani 1 1 d D . .
H4 H 0.7337 0.5272 1.0268 0.100 Uiso 1 1 calc . . .
N5 N 0.4853(3) 0.5479(2) 1.1695(3) 0.0517(12) Uani 1 1 d D . .
H5 H 0.4059 0.5530 1.1183 0.078 Uiso 1 1 calc . . .
C17 C 0.7271(3) 0.4156(3) 0.8017(4) 0.0603(15) Uani 1 1 d D . .
C18 C 0.7001(5) 0.5313(3) 0.8553(4) 0.0671(17) Uani 1 1 d D . .
H18A H 0.7840 0.5942 0.8631 0.101 Uiso 1 1 calc . . .
H18B H 0.6248 0.5357 0.7866 0.101 Uiso 1 1 calc . . .
C19 C 0.6982(4) 0.6576(3) 1.1114(3) 0.0510(15) Uani 1 1 d D . .
H19 H 0.7627 0.6421 1.1822 0.076 Uiso 1 1 calc . . .
C20 C 0.7893(6) 0.7685(4) 1.0895(6) 0.094(3) Uani 1 1 d D . .
H20A H 0.8825 0.7620 1.0852 0.142 Uiso 1 1 calc . . .
H20B H 0.7474 0.7776 1.0015 0.142 Uiso 1 1 calc . . .
C21 C 0.7994(5) 0.8720(4) 1.2091(6) 0.124(4) Uani 1 1 d D . .
H21A H 0.8929 0.8950 1.2692 0.186 Uiso 1 1 calc . . .
H21B H 0.7959 0.9357 1.1699 0.186 Uiso 1 1 calc . . .
C22 C 0.6994(6) 0.8695(4) 1.3030(5) 0.116(3) Uani 1 1 d D . .
H22A H 0.6434 0.9188 1.2812 0.174 Uiso 1 1 calc . . .
H22B H 0.7565 0.9107 1.3978 0.174 Uiso 1 1 calc . . .
C23 C 0.5971(5) 0.7617(4) 1.3130(5) 0.0726(18) Uani 1 1 d D . .
H23A H 0.5085 0.7760 1.3238 0.109 Uiso 1 1 calc . . .
H23B H 0.6347 0.7401 1.3934 0.109 Uiso 1 1 calc . . .
C24 C 0.5754(4) 0.6641(3) 1.1771(5) 0.0722(19) Uani 1 1 d D . .
H24 H 0.5160 0.6866 1.1093 0.108 Uiso 1 1 calc . . .
C25 C 0.4234(4) 0.5242(3) 1.2851(4) 0.0759(18) Uani 1 1 d D . .
H25A H 0.3978 0.5923 1.3326 0.114 Uiso 1 1 calc . . .
H25B H 0.4931 0.5122 1.3528 0.114 Uiso 1 1 calc . . .
C26 C 0.2939(4) 0.4167(3) 1.2346(4) 0.092(2) Uani 1 1 d D . .
C27 C 0.7294(7) 0.3958(6) 0.6464(5) 0.105(2) Uani 1 1 d D . .
H27A H 0.7463 0.3220 0.6089 0.158 Uiso 1 1 calc . . .
H27B H 0.8030 0.4585 0.6376 0.158 Uiso 1 1 calc . . .
H27C H 0.6404 0.3945 0.5951 0.158 Uiso 1 1 calc . . .
C28 C 0.8628(4) 0.4005(5) 0.8813(9) 0.136(3) Uani 1 1 d D . .
H28A H 0.8687 0.3233 0.8382 0.204 Uiso 1 1 calc . . .
H28B H 0.8594 0.4099 0.9780 0.204 Uiso 1 1 calc . . .
H28C H 0.9439 0.4589 0.8767 0.204 Uiso 1 1 calc . . .
C31 C 0.2973(4) 0.4740(4) 0.7947(5) 0.0484(14) Uani 1 1 d . . .
C30 C 0.3860(6) 0.4099(5) 1.3699(6) 0.0282(19) Uani 0.50 1 d PD . .
H30A H 0.4837 0.4356 1.3683 0.042 Uiso 0.50 1 calc P . .
H30B H 0.3609 0.3301 1.3725 0.042 Uiso 0.50 1 calc P . .
H30C H 0.3699 0.4599 1.4520 0.042 Uiso 0.50 1 calc P . .
C30' C 0.2505(8) 0.3782(6) 1.3528(7) 0.046(3) Uani 0.50 1 d PD . .
H30D H 0.1682 0.3105 1.3169 0.068 Uiso 0.50 1 calc P . .
H30E H 0.2296 0.4409 1.4163 0.068 Uiso 0.50 1 calc P . .
H30F H 0.3255 0.3582 1.4020 0.068 Uiso 0.50 1 calc P . .
C29 C 0.1411(7) 0.3807(11) 1.2513(10) 0.083(4) Uani 0.50 1 d PD . .
H29A H 0.0794 0.3871 1.1734 0.124 Uiso 0.50 1 calc P . .
H29B H 0.1339 0.4317 1.3376 0.124 Uiso 0.50 1 calc P . .
H29C H 0.1149 0.3007 1.2533 0.124 Uiso 0.50 1 calc P . .
C29' C 0.1338(7) 0.4040(9) 1.2090(11) 0.065(3) Uani 0.50 1 d PD . .
H29D H 0.1051 0.4236 1.1253 0.097 Uiso 0.50 1 calc P . .
H29E H 0.1161 0.4562 1.2881 0.097 Uiso 0.50 1 calc P . .
H29F H 0.0814 0.3242 1.1979 0.097 Uiso 0.50 1 calc P . .
C32 C 0.2070(5) 0.5223(4) 0.7234(5) 0.0581(15) Uani 1 1 d . . .
H32A H 0.1607 0.5615 0.7880 0.087 Uiso 1 1 calc . . .
H32B H 0.1378 0.4604 0.6480 0.087 Uiso 1 1 calc . . .
H32C H 0.2611 0.5779 0.6855 0.087 Uiso 1 1 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 92.05(14) . . ?
N1 Cu1 N2 83.56(13) . . ?
N3 Cu1 N2 92.27(13) . . ?
N1 Cu1 S1 84.09(10) . . ?
N3 Cu1 S1 91.05(10) . . ?
N2 Cu1 S1 167.32(9) . . ?
N1 Cu1 S2 165.16(10) . . ?
N3 Cu1 S2 89.59(10) . . ?
N2 Cu1 S2 81.63(9) . . ?
S1 Cu1 S2 110.64(4) . . ?
N1 Cu1 I1 94.15(11) . . ?
N3 Cu1 I1 172.60(8) . . ?
N2 Cu1 I1 92.44(10) . . ?
S1 Cu1 I1 85.58(3) . . ?
S2 Cu1 I1 85.45(3) . . ?
N1 Cu1 Cu2 134.26(8) . . ?
N3 Cu1 Cu2 65.53(8) . . ?
N2 Cu1 Cu2 133.54(9) . . ?
S1 Cu1 Cu2 58.66(3) . . ?
S2 Cu1 Cu2 59.28(2) . . ?
I1 Cu1 Cu2 107.14(2) . . ?
C17 S3 S1 111.24(14) . . ?
C17 S3 Cu2 94.60(12) . . ?
S1 S3 Cu2 103.62(6) . . ?
C1 S1 S3 106.29(12) . . ?
C1 S1 Cu1 95.61(11) . . ?
S3 S1 Cu1 106.12(6) . . ?
C15 N3 Cu1 170.1(3) . . ?
C2 N1 C3 130.8(3) . . ?
C2 N1 Cu1 116.3(2) . . ?
C3 N1 Cu1 110.1(3) . . ?
C9 N2 C8 128.7(3) . . ?
C9 N2 Cu1 120.9(2) . . ?
C8 N2 Cu1 110.4(2) . . ?
C2 C1 C11 130.0(5) . . ?
C2 C1 C12 72.0(3) . . ?
C11 C1 C12 88.7(5) . . ?
C2 C1 S1 112.7(3) . . ?
C11 C1 S1 117.2(4) . . ?
C12 C1 S1 109.9(2) . . ?
N1 C2 C1 116.8(3) . . ?
N1 C3 C8 113.9(3) . . ?
N1 C3 C4 117.2(3) . . ?
C8 C3 C4 116.6(3) . . ?
C3 C4 C5 112.8(4) . . ?
C6 C5 C4 117.0(4) . . ?
C7 C6 C5 118.2(4) . . ?
C6 C7 C8 122.4(4) . . ?
N2 C8 C3 109.5(3) . . ?
N2 C8 C7 116.8(3) . . ?
C3 C8 C7 110.3(3) . . ?
N2 C9 C10 115.9(3) . . ?
C9 C10 C13 112.7(3) . . ?
C9 C10 C14 109.8(4) . . ?
C13 C10 C14 104.6(5) . . ?
C9 C10 S2 107.8(3) . . ?
C13 C10 S2 111.6(3) . . ?
C14 C10 S2 110.4(3) . . ?
N3 C15 C16 173.8(5) . . ?
N4 Cu2 N5 84.45(12) . . ?
N4 Cu2 N6 89.42(15) . . ?
N5 Cu2 N6 89.11(14) . . ?
N4 Cu2 S3 83.57(9) . . ?
N5 Cu2 S3 167.80(9) . . ?
N6 Cu2 S3 93.05(12) . . ?
N4 Cu2 S4 165.38(9) . . ?
N5 Cu2 S4 80.97(9) . . ?
N6 Cu2 S4 91.36(12) . . ?
S3 Cu2 S4 110.95(4) . . ?
N4 Cu2 I2 95.38(10) . . ?
N5 Cu2 I2 94.09(9) . . ?
N6 Cu2 I2 174.46(10) . . ?
S3 Cu2 I2 84.77(3) . . ?
S4 Cu2 I2 84.69(4) . . ?
N4 Cu2 Cu1 133.18(8) . . ?
N5 Cu2 Cu1 132.16(8) . . ?
N6 Cu2 Cu1 67.24(9) . . ?
S3 Cu2 Cu1 59.27(2) . . ?
S4 Cu2 Cu1 59.86(3) . . ?
I2 Cu2 Cu1 107.34(2) . . ?
C26 S4 S2 110.24(14) . . ?
C26 S4 Cu2 97.40(13) . . ?
S2 S4 Cu2 103.70(6) . . ?
C10 S2 S4 105.11(13) . . ?
C10 S2 Cu1 98.13(13) . . ?
S4 S2 Cu1 105.76(6) . . ?
C31 N6 Cu2 170.4(3) . . ?
C18 N4 C19 132.3(3) . . ?
C18 N4 Cu2 116.9(2) . . ?
C19 N4 Cu2 110.2(2) . . ?
C25 N5 C24 123.4(3) . . ?
C25 N5 Cu2 122.5(2) . . ?
C24 N5 Cu2 111.1(2) . . ?
C18 C17 C27 107.5(4) . . ?
C18 C17 C28 116.9(3) . . ?
C27 C17 C28 109.6(5) . . ?
C18 C17 S3 113.0(3) . . ?
C27 C17 S3 109.9(3) . . ?
C28 C17 S3 99.8(3) . . ?
N4 C18 C17 114.6(4) . . ?
N4 C19 C24 112.1(3) . . ?
N4 C19 C20 113.6(3) . . ?
C24 C19 C20 119.4(4) . . ?
C21 C20 C19 108.6(5) . . ?
C22 C21 C20 122.9(4) . . ?
C21 C22 C23 126.3(4) . . ?
C22 C23 C24 106.7(4) . . ?
N5 C24 C19 112.8(3) . . ?
N5 C24 C23 115.4(4) . . ?
C19 C24 C23 119.1(3) . . ?
N5 C25 C26 112.3(3) . . ?
C30' C26 C25 111.9(4) . . ?
C30' C26 C29 55.2(5) . . ?
C25 C26 C29 139.2(5) . . ?
C30' C26 C29' 76.0(6) . . ?
C25 C26 C29' 131.8(5) . . ?
C29 C26 C29' 21.5(6) . . ?
C30' C26 C30 50.3(4) . . ?
C25 C26 C30 72.3(3) . . ?
C29 C26 C30 105.4(5) . . ?
C29' C26 C30 125.6(6) . . ?
C30' C26 S4 111.6(4) . . ?
C25 C26 S4 111.5(3) . . ?
C29 C26 S4 109.1(4) . . ?
C29' C26 S4 108.4(4) . . ?
C30 C26 S4 100.0(3) . . ?
N6 C31 C32 168.8(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.7656(7) . ?
Cu1 N1 2.022(3) . ?
Cu1 N3 2.037(3) . ?
Cu1 N2 2.053(3) . ?
Cu1 S1 2.5037(12) . ?
Cu1 S2 2.5216(12) . ?
Cu1 Cu2 4.2196(7) . ?
S3 C17 1.857(4) . ?
S3 S1 2.0470(13) . ?
S3 Cu2 2.5391(13) . ?
S1 C1 1.879(3) . ?
N3 C15 1.140(6) . ?
N1 C2 1.439(5) . ?
N1 C3 1.457(4) . ?
N2 C9 1.453(5) . ?
N2 C8 1.459(4) . ?
C11 C1 1.520(10) . ?
C1 C2 1.484(5) . ?
C1 C12 1.606(6) . ?
C3 C8 1.474(6) . ?
C3 C4 1.527(5) . ?
C4 C5 1.531(5) . ?
C5 C6 1.489(8) . ?
C6 C7 1.482(6) . ?
C7 C8 1.506(5) . ?
C9 C10 1.510(5) . ?
C10 C13 1.532(7) . ?
C10 C14 1.582(8) . ?
C10 S2 1.905(4) . ?
C15 C16 1.536(8) . ?
Cu2 N4 2.032(3) . ?
Cu2 N5 2.047(3) . ?
Cu2 N6 2.082(5) . ?
Cu2 S4 2.5470(13) . ?
Cu2 I2 2.7734(7) . ?
S4 C26 1.897(4) . ?
S4 S2 2.0741(13) . ?
N6 C31 1.115(7) . ?
N4 C18 1.431(5) . ?
N4 C19 1.476(4) . ?
N5 C25 1.463(5) . ?
N5 C24 1.466(4) . ?
C17 C18 1.499(5) . ?
C17 C27 1.528(7) . ?
C17 C28 1.557(7) . ?
C19 C24 1.501(6) . ?
C19 C20 1.530(6) . ?
C20 C21 1.485(7) . ?
C21 C22 1.485(8) . ?
C22 C23 1.500(7) . ?
C23 C24 1.519(6) . ?
C25 C26 1.517(5) . ?
C26 C30' 1.477(9) . ?
C26 C29 1.540(8) . ?
C26 C29' 1.557(8) . ?
C26 C30 1.564(8) . ?
C31 C32 1.413(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 S3 S1 C1 94.61(17) . . . . ?
Cu2 S3 S1 C1 -164.87(12) . . . . ?
C17 S3 S1 Cu1 -164.41(13) . . . . ?
Cu2 S3 S1 Cu1 -63.89(6) . . . . ?
N1 Cu1 S1 C1 -5.48(16) . . . . ?
N3 Cu1 S1 C1 86.47(14) . . . . ?
N2 Cu1 S1 C1 -18.7(5) . . . . ?
S2 Cu1 S1 C1 176.42(12) . . . . ?
I1 Cu1 S1 C1 -100.13(11) . . . . ?
Cu2 Cu1 S1 C1 146.71(12) . . . . ?
N1 Cu1 S1 S3 -114.25(12) . . . . ?
N3 Cu1 S1 S3 -22.30(10) . . . . ?
N2 Cu1 S1 S3 -127.5(4) . . . . ?
S2 Cu1 S1 S3 67.65(6) . . . . ?
I1 Cu1 S1 S3 151.10(5) . . . . ?
Cu2 Cu1 S1 S3 37.94(4) . . . . ?
N1 Cu1 N3 C15 -21(2) . . . . ?
N2 Cu1 N3 C15 62(2) . . . . ?
S1 Cu1 N3 C15 -105(2) . . . . ?
S2 Cu1 N3 C15 144(2) . . . . ?
I1 Cu1 N3 C15 -168.2(16) . . . . ?
Cu2 Cu1 N3 C15 -160(2) . . . . ?
N3 Cu1 N1 C2 -64.3(3) . . . . ?
N2 Cu1 N1 C2 -156.4(4) . . . . ?
S1 Cu1 N1 C2 26.5(3) . . . . ?
S2 Cu1 N1 C2 -160.5(3) . . . . ?
I1 Cu1 N1 C2 111.6(3) . . . . ?
Cu2 Cu1 N1 C2 -7.3(4) . . . . ?
N3 Cu1 N1 C3 98.8(3) . . . . ?
N2 Cu1 N1 C3 6.8(3) . . . . ?
S1 Cu1 N1 C3 -170.3(3) . . . . ?
S2 Cu1 N1 C3 2.7(7) . . . . ?
I1 Cu1 N1 C3 -85.2(3) . . . . ?
Cu2 Cu1 N1 C3 155.9(2) . . . . ?
N1 Cu1 N2 C9 -164.4(3) . . . . ?
N3 Cu1 N2 C9 103.8(3) . . . . ?
S1 Cu1 N2 C9 -151.2(4) . . . . ?
S2 Cu1 N2 C9 14.5(3) . . . . ?
I1 Cu1 N2 C9 -70.5(3) . . . . ?
Cu2 Cu1 N2 C9 46.1(3) . . . . ?
N1 Cu1 N2 C8 14.4(3) . . . . ?
N3 Cu1 N2 C8 -77.4(3) . . . . ?
S1 Cu1 N2 C8 27.6(6) . . . . ?
S2 Cu1 N2 C8 -166.7(3) . . . . ?
I1 Cu1 N2 C8 108.3(2) . . . . ?
Cu2 Cu1 N2 C8 -135.1(2) . . . . ?
S3 S1 C1 C2 94.6(3) . . . . ?
Cu1 S1 C1 C2 -14.0(3) . . . . ?
S3 S1 C1 C11 -82.8(4) . . . . ?
Cu1 S1 C1 C11 168.6(4) . . . . ?
S3 S1 C1 C12 16.3(3) . . . . ?
Cu1 S1 C1 C12 -92.3(3) . . . . ?
C3 N1 C2 C1 155.3(4) . . . . ?
Cu1 N1 C2 C1 -45.7(5) . . . . ?
C11 C1 C2 N1 -145.2(5) . . . . ?
C12 C1 C2 N1 142.5(4) . . . . ?
S1 C1 C2 N1 37.9(4) . . . . ?
C2 N1 C3 C8 132.5(5) . . . . ?
Cu1 N1 C3 C8 -27.4(4) . . . . ?
C2 N1 C3 C4 -8.6(7) . . . . ?
Cu1 N1 C3 C4 -168.6(3) . . . . ?
N1 C3 C4 C5 -168.5(4) . . . . ?
C8 C3 C4 C5 51.4(5) . . . . ?
C3 C4 C5 C6 -33.7(7) . . . . ?
C4 C5 C6 C7 18.3(8) . . . . ?
C5 C6 C7 C8 -18.1(8) . . . . ?
C9 N2 C8 C3 146.4(4) . . . . ?
Cu1 N2 C8 C3 -32.2(3) . . . . ?
C9 N2 C8 C7 20.3(6) . . . . ?
Cu1 N2 C8 C7 -158.4(3) . . . . ?
N1 C3 C8 N2 39.8(4) . . . . ?
C4 C3 C8 N2 -178.8(3) . . . . ?
N1 C3 C8 C7 169.7(3) . . . . ?
C4 C3 C8 C7 -49.0(5) . . . . ?
C6 C7 C8 N2 158.2(4) . . . . ?
C6 C7 C8 C3 32.4(6) . . . . ?
C8 N2 C9 C10 140.8(4) . . . . ?
Cu1 N2 C9 C10 -40.7(5) . . . . ?
N2 C9 C10 C13 168.2(5) . . . . ?
N2 C9 C10 C14 -75.6(5) . . . . ?
N2 C9 C10 S2 44.7(5) . . . . ?
Cu1 N3 C15 C16 -132(3) . . . . ?
C17 S3 Cu2 N4 -0.53(16) . . . . ?
S1 S3 Cu2 N4 -113.69(11) . . . . ?
C17 S3 Cu2 N5 -11.4(5) . . . . ?
S1 S3 Cu2 N5 -124.6(4) . . . . ?
C17 S3 Cu2 N6 88.55(16) . . . . ?
S1 S3 Cu2 N6 -24.62(12) . . . . ?
C17 S3 Cu2 S4 -178.83(13) . . . . ?
S1 S3 Cu2 S4 68.00(7) . . . . ?
C17 S3 Cu2 I2 -96.56(13) . . . . ?
S1 S3 Cu2 I2 150.27(5) . . . . ?
C17 S3 Cu2 Cu1 149.71(13) . . . . ?
S1 S3 Cu2 Cu1 36.54(4) . . . . ?
N1 Cu1 Cu2 N4 49.3(2) . . . . ?
N3 Cu1 Cu2 N4 116.43(17) . . . . ?
N2 Cu1 Cu2 N4 -175.44(19) . . . . ?
S1 Cu1 Cu2 N4 8.93(14) . . . . ?
S2 Cu1 Cu2 N4 -138.42(14) . . . . ?
I1 Cu1 Cu2 N4 -64.67(14) . . . . ?
N1 Cu1 Cu2 N5 -178.6(2) . . . . ?
N3 Cu1 Cu2 N5 -111.43(16) . . . . ?
N2 Cu1 Cu2 N5 -43.30(18) . . . . ?
S1 Cu1 Cu2 N5 141.07(13) . . . . ?
S2 Cu1 Cu2 N5 -6.28(13) . . . . ?
I1 Cu1 Cu2 N5 67.47(12) . . . . ?
N1 Cu1 Cu2 N6 115.2(2) . . . . ?
N3 Cu1 Cu2 N6 -177.69(18) . . . . ?
N2 Cu1 Cu2 N6 -109.56(19) . . . . ?
S1 Cu1 Cu2 N6 74.81(15) . . . . ?
S2 Cu1 Cu2 N6 -72.54(15) . . . . ?
I1 Cu1 Cu2 N6 1.21(14) . . . . ?
N1 Cu1 Cu2 S3 6.74(17) . . . . ?
N3 Cu1 Cu2 S3 73.86(11) . . . . ?
N2 Cu1 Cu2 S3 141.99(13) . . . . ?
S1 Cu1 Cu2 S3 -33.64(5) . . . . ?
S2 Cu1 Cu2 S3 179.01(5) . . . . ?
I1 Cu1 Cu2 S3 -107.24(4) . . . . ?
N1 Cu1 Cu2 S4 -138.95(17) . . . . ?
N3 Cu1 Cu2 S4 -71.83(11) . . . . ?
N2 Cu1 Cu2 S4 -3.70(13) . . . . ?
S1 Cu1 Cu2 S4 -179.33(5) . . . . ?
S2 Cu1 Cu2 S4 33.32(5) . . . . ?
I1 Cu1 Cu2 S4 107.07(4) . . . . ?
N1 Cu1 Cu2 I2 -66.01(17) . . . . ?
N3 Cu1 Cu2 I2 1.11(11) . . . . ?
N2 Cu1 Cu2 I2 69.24(13) . . . . ?
S1 Cu1 Cu2 I2 -106.39(4) . . . . ?
S2 Cu1 Cu2 I2 106.26(4) . . . . ?
I1 Cu1 Cu2 I2 -179.99(2) . . . . ?
N4 Cu2 S4 C26 6.2(4) . . . . ?
N5 Cu2 S4 C26 2.19(16) . . . . ?
N6 Cu2 S4 C26 -86.69(17) . . . . ?
S3 Cu2 S4 C26 179.52(14) . . . . ?
I2 Cu2 S4 C26 97.20(14) . . . . ?
Cu1 Cu2 S4 C26 -149.23(14) . . . . ?
N4 Cu2 S4 S2 119.2(4) . . . . ?
N5 Cu2 S4 S2 115.20(10) . . . . ?
N6 Cu2 S4 S2 26.32(12) . . . . ?
S3 Cu2 S4 S2 -67.47(7) . . . . ?
I2 Cu2 S4 S2 -149.80(5) . . . . ?
Cu1 Cu2 S4 S2 -36.22(4) . . . . ?
C9 C10 S2 S4 -137.0(3) . . . . ?
C13 C10 S2 S4 98.7(3) . . . . ?
C14 C10 S2 S4 -17.1(3) . . . . ?
C9 C10 S2 Cu1 -28.2(3) . . . . ?
C13 C10 S2 Cu1 -152.4(3) . . . . ?
C14 C10 S2 Cu1 91.7(3) . . . . ?
C26 S4 S2 C10 -90.7(2) . . . . ?
Cu2 S4 S2 C10 165.89(14) . . . . ?
C26 S4 S2 Cu1 166.06(15) . . . . ?
Cu2 S4 S2 Cu1 62.69(6) . . . . ?
N1 Cu1 S2 C10 12.3(5) . . . . ?
N3 Cu1 S2 C10 -84.14(16) . . . . ?
N2 Cu1 S2 C10 8.22(16) . . . . ?
S1 Cu1 S2 C10 -175.11(13) . . . . ?
I1 Cu1 S2 C10 101.36(13) . . . . ?
Cu2 Cu1 S2 C10 -145.61(14) . . . . ?
N1 Cu1 S2 S4 120.6(5) . . . . ?
N3 Cu1 S2 S4 24.16(10) . . . . ?
N2 Cu1 S2 S4 116.51(11) . . . . ?
S1 Cu1 S2 S4 -66.81(7) . . . . ?
I1 Cu1 S2 S4 -150.34(5) . . . . ?
Cu2 Cu1 S2 S4 -37.31(5) . . . . ?
N4 Cu2 N6 C31 -11(3) . . . . ?
N5 Cu2 N6 C31 73(3) . . . . ?
S3 Cu2 N6 C31 -95(3) . . . . ?
S4 Cu2 N6 C31 154(3) . . . . ?
I2 Cu2 N6 C31 -161.3(17) . . . . ?
Cu1 Cu2 N6 C31 -149(3) . . . . ?
N5 Cu2 N4 C18 -157.8(3) . . . . ?
N6 Cu2 N4 C18 -68.7(3) . . . . ?
S3 Cu2 N4 C18 24.4(3) . . . . ?
S4 Cu2 N4 C18 -161.9(3) . . . . ?
I2 Cu2 N4 C18 108.6(3) . . . . ?
Cu1 Cu2 N4 C18 -11.4(4) . . . . ?
N5 Cu2 N4 C19 14.6(3) . . . . ?
N6 Cu2 N4 C19 103.8(3) . . . . ?
S3 Cu2 N4 C19 -163.1(3) . . . . ?
S4 Cu2 N4 C19 10.6(6) . . . . ?
I2 Cu2 N4 C19 -79.0(2) . . . . ?
Cu1 Cu2 N4 C19 161.12(19) . . . . ?
N4 Cu2 N5 C25 -157.2(3) . . . . ?
N6 Cu2 N5 C25 113.3(3) . . . . ?
S3 Cu2 N5 C25 -146.4(4) . . . . ?
S4 Cu2 N5 C25 21.7(3) . . . . ?
I2 Cu2 N5 C25 -62.2(3) . . . . ?
Cu1 Cu2 N5 C25 55.7(3) . . . . ?
N4 Cu2 N5 C24 3.5(3) . . . . ?
N6 Cu2 N5 C24 -86.0(3) . . . . ?
S3 Cu2 N5 C24 14.4(6) . . . . ?
S4 Cu2 N5 C24 -177.5(3) . . . . ?
I2 Cu2 N5 C24 98.6(2) . . . . ?
Cu1 Cu2 N5 C24 -143.6(2) . . . . ?
S1 S3 C17 C18 85.1(3) . . . . ?
Cu2 S3 C17 C18 -21.5(3) . . . . ?
S1 S3 C17 C27 -35.0(4) . . . . ?
Cu2 S3 C17 C27 -141.5(4) . . . . ?
S1 S3 C17 C28 -150.1(3) . . . . ?
Cu2 S3 C17 C28 103.4(3) . . . . ?
C19 N4 C18 C17 142.1(4) . . . . ?
Cu2 N4 C18 C17 -47.5(4) . . . . ?
C27 C17 C18 N4 166.4(4) . . . . ?
C28 C17 C18 N4 -70.0(5) . . . . ?
S3 C17 C18 N4 45.0(4) . . . . ?
C18 N4 C19 C24 140.9(4) . . . . ?
Cu2 N4 C19 C24 -30.0(4) . . . . ?
C18 N4 C19 C20 1.9(6) . . . . ?
Cu2 N4 C19 C20 -169.1(3) . . . . ?
N4 C19 C20 C21 171.3(4) . . . . ?
C24 C19 C20 C21 35.5(6) . . . . ?
C19 C20 C21 C22 -18.4(8) . . . . ?
C20 C21 C22 C23 13.9(9) . . . . ?
C21 C22 C23 C24 -20.8(7) . . . . ?
C25 N5 C24 C19 139.5(4) . . . . ?
Cu2 N5 C24 C19 -21.1(4) . . . . ?
C25 N5 C24 C23 -2.1(6) . . . . ?
Cu2 N5 C24 C23 -162.6(3) . . . . ?
N4 C19 C24 N5 34.0(5) . . . . ?
C20 C19 C24 N5 170.4(4) . . . . ?
N4 C19 C24 C23 174.1(4) . . . . ?
C20 C19 C24 C23 -49.6(6) . . . . ?
C22 C23 C24 N5 176.1(4) . . . . ?
C22 C23 C24 C19 37.0(6) . . . . ?
C24 N5 C25 C26 157.3(4) . . . . ?
Cu2 N5 C25 C26 -44.2(5) . . . . ?
N5 C25 C26 C30' 167.6(5) . . . . ?
N5 C25 C26 C29 -130.9(8) . . . . ?
N5 C25 C26 C29' -101.8(8) . . . . ?
N5 C25 C26 C30 135.9(4) . . . . ?
N5 C25 C26 S4 41.8(5) . . . . ?
S2 S4 C26 C30' 103.3(4) . . . . ?
Cu2 S4 C26 C30' -149.1(4) . . . . ?
S2 S4 C26 C25 -130.8(3) . . . . ?
Cu2 S4 C26 C25 -23.2(3) . . . . ?
S2 S4 C26 C29 44.1(6) . . . . ?
Cu2 S4 C26 C29 151.7(5) . . . . ?
S2 S4 C26 C29' 21.4(6) . . . . ?
Cu2 S4 C26 C29' 129.0(5) . . . . ?
S2 S4 C26 C30 154.3(3) . . . . ?
Cu2 S4 C26 C30 -98.0(3) . . . . ?
Cu2 N6 C31 C32 -88(4) . . . . ?
